CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101586_m2_s0_p0 (1685)

Formula C₂₄H₂₉N₅O₂

MW 419.53

InChIKey QCAOSSOZHVWXJE-QJLSXHJRNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 60

Number_Heavy_Atoms 31

Number_Rings 4

Number_Bonds 63

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1.96

logP 4.0385

PSA 93.73

MR 133.003

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -9.91104

PM7_Total_Energy_ev -4860.63373

PM7_Electronic_Energy_ev -43884.71478

PM7_Dipole_Debye 9.55598

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.761

PM7_LUMO_Energy_ev -0.311

PM7_COSMO_Area_square_ang 429.4

PM7_COSMO_Volue_cubic_ang 513.17

PM7_Electron_Affinity_ev 0.311

PM7_Ionization_Energy_ev 8.761

PM7_Energy_Gap_ev 8.45

PM7_Global_Hardness_ev 4.225

PM7_Global_Softness_ev 0.23668639053254437

PM7_Chemical_Potential_ev -4.536

PM7_Electronigativity_ev 4.536

PM7_Back_Donation_Energy_ev -1.05625

PM7_Electrophilicity_ev 2.434946272189349

OPENEYE_Name 3-[3-(1-benzoyl-4-piperidyl)-2-oxo-1,3-diazepan-1-yl]benzamidine

SMILES c1ccc(cc1)C(=O)N2CCC(CC2)N3C(=O)N(CCCC3)c4cccc(c4)C(=N)N

Canonical_SMILES O=C1N(CCCCN1c1cccc(c1)C(=N)N)C1CCN(CC1)C(=O)c1ccccc1

InChI 1/C24H29N5O2/c25-22(26)19-9-6-10-21(17-19)29-14-5-4-13-28(24(29)31)20-11-15-27(16-12-20)23(30)18-7-2-1-3-8-18/h1-3,6-10,17,20H,4-5,11-16H2,(H3,25,26)/f/h25H,26H2

InChI_3D 1S/C24H29N5O2/c25-22(26)19-9-6-10-21(17-19)29-14-5-4-13-28(24(29)31)20-11-15-27(16-12-20)23(30)18-7-2-1-3-8-18/h1-3,6-10,17,20H,4-5,11-16H2,(H3,25,26)

AuxInfo 1/1/N:1,2,3,17,16,4,5,6,7,8,18,19,21,20,22,23,9,10,11,24,12,14,15,13,25,29,28,27,26,31,30/E:(2,3)(7,8)(11,12)(15,16)(25,26)/F:m/E:(2,3)(7,8)(11,12)(15,16)/rA:60nCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;s4;;d5s6;s7d9;d8s9;;s11;s10;;s16;;;s16;s17;s18;s19;s18s19;w14;s12s13s20;s13s21s24;s15s22s23;s14;d13;d15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;s29;s29;/rC:6.1085,5.634,0;5.4721,4.8627,0;5.7642,6.5729,0;4.2667,1.0888,0;4.4812,5.0319,0;4.7733,6.7422,0;4.5627,.1336,0;3.2858,1.3084,0;2.9068,-.3847,0;4.1268,5.9725,0;3.8878,-.6043,0;2.6009,.5727,0;1.3964,1.7712,0;4.1879,-1.5582,0;2.4018,6.2672,0;;-.6316,.7845,0;.1294,4.8877,0;1.4644,3.7795,0;1,.0014,0;-.4166,1.7644,0;.7714,5.6611,0;2.1064,4.553,0;.4791,3.9508,0;5.1641,-1.7752,0;1.625,.7911,0;.4868,2.2008,0;1.7631,5.4977,0;3.5119,-2.2951,0;2.1744,2.3995,0;2.0548,7.2051,0;6.6014,5.5499,0;5.6463,4.394,0;6.0841,6.9572,0;4.6058,1.4563,0;4.163,4.6463,0;4.6012,7.2116,0;5.0507,.0244,0;3.1378,1.786,0;2.5694,-.7537,0;.1125,-.4872,0;-.4497,-.2185,0;-.941,.3918,0;-1.0836,.9982,0;-.3018,4.6345,0;-.1945,5.2686,0;1.8985,3.5314,0;1.295,3.3091,0;1.4511,-.2142,0;.8898,-.4863,0;-.9166,1.7614,0;-.5296,2.2515,0;.3365,5.9079,0;.938,6.1325,0;2.539,4.8036,0;2.4291,4.1711,0;-.0127,3.8608,0;5.3142,-2.2521,0;3.0239,-2.1866,0;3.662,-2.772,0;

Duplicates CHEMBL101586_m2_s0_p0;CHEMBL1179822_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101586_m2_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101586_m2_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101586_m2_s0_p0.sdf

Formula	C₂₄H₂₉N₅O₂
MW	419.53
InChIKey	QCAOSSOZHVWXJE-QJLSXHJRNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	60
Number_Heavy_Atoms	31
Number_Rings	4
Number_Bonds	63
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1.96
logP	4.0385
PSA	93.73
MR	133.003
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-9.91104
PM7_Total_Energy_ev	-4860.63373
PM7_Electronic_Energy_ev	-43884.71478
PM7_Dipole_Debye	9.55598
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.761
PM7_LUMO_Energy_ev	-0.311
PM7_COSMO_Area_square_ang	429.4
PM7_COSMO_Volue_cubic_ang	513.17
PM7_Electron_Affinity_ev	0.311
PM7_Ionization_Energy_ev	8.761
PM7_Energy_Gap_ev	8.45
PM7_Global_Hardness_ev	4.225
PM7_Global_Softness_ev	0.23668639053254437
PM7_Chemical_Potential_ev	-4.536
PM7_Electronigativity_ev	4.536
PM7_Back_Donation_Energy_ev	-1.05625
PM7_Electrophilicity_ev	2.434946272189349
OPENEYE_Name	3-[3-(1-benzoyl-4-piperidyl)-2-oxo-1,3-diazepan-1-yl]benzamidine
SMILES	c1ccc(cc1)C(=O)N2CCC(CC2)N3C(=O)N(CCCC3)c4cccc(c4)C(=N)N
Canonical_SMILES	O=C1N(CCCCN1c1cccc(c1)C(=N)N)C1CCN(CC1)C(=O)c1ccccc1
InChI	1/C24H29N5O2/c25-22(26)19-9-6-10-21(17-19)29-14-5-4-13-28(24(29)31)20-11-15-27(16-12-20)23(30)18-7-2-1-3-8-18/h1-3,6-10,17,20H,4-5,11-16H2,(H3,25,26)/f/h25H,26H2
InChI_3D	1S/C24H29N5O2/c25-22(26)19-9-6-10-21(17-19)29-14-5-4-13-28(24(29)31)20-11-15-27(16-12-20)23(30)18-7-2-1-3-8-18/h1-3,6-10,17,20H,4-5,11-16H2,(H3,25,26)
AuxInfo	1/1/N:1,2,3,17,16,4,5,6,7,8,18,19,21,20,22,23,9,10,11,24,12,14,15,13,25,29,28,27,26,31,30/E:(2,3)(7,8)(11,12)(15,16)(25,26)/F:m/E:(2,3)(7,8)(11,12)(15,16)/rA:60nCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;s4;;d5s6;s7d9;d8s9;;s11;s10;;s16;;;s16;s17;s18;s19;s18s19;w14;s12s13s20;s13s21s24;s15s22s23;s14;d13;d15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;s29;s29;/rC:6.1085,5.634,0;5.4721,4.8627,0;5.7642,6.5729,0;4.2667,1.0888,0;4.4812,5.0319,0;4.7733,6.7422,0;4.5627,.1336,0;3.2858,1.3084,0;2.9068,-.3847,0;4.1268,5.9725,0;3.8878,-.6043,0;2.6009,.5727,0;1.3964,1.7712,0;4.1879,-1.5582,0;2.4018,6.2672,0;;-.6316,.7845,0;.1294,4.8877,0;1.4644,3.7795,0;1,.0014,0;-.4166,1.7644,0;.7714,5.6611,0;2.1064,4.553,0;.4791,3.9508,0;5.1641,-1.7752,0;1.625,.7911,0;.4868,2.2008,0;1.7631,5.4977,0;3.5119,-2.2951,0;2.1744,2.3995,0;2.0548,7.2051,0;6.6014,5.5499,0;5.6463,4.394,0;6.0841,6.9572,0;4.6058,1.4563,0;4.163,4.6463,0;4.6012,7.2116,0;5.0507,.0244,0;3.1378,1.786,0;2.5694,-.7537,0;.1125,-.4872,0;-.4497,-.2185,0;-.941,.3918,0;-1.0836,.9982,0;-.3018,4.6345,0;-.1945,5.2686,0;1.8985,3.5314,0;1.295,3.3091,0;1.4511,-.2142,0;.8898,-.4863,0;-.9166,1.7614,0;-.5296,2.2515,0;.3365,5.9079,0;.938,6.1325,0;2.539,4.8036,0;2.4291,4.1711,0;-.0127,3.8608,0;5.3142,-2.2521,0;3.0239,-2.1866,0;3.662,-2.772,0;
Duplicates	CHEMBL101586_m2_s0_p0;CHEMBL1179822_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101586_m2_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101586_m2_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101586_m2_s0_p0.sdf